MMsINC Database Search


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MMsINC code: MMs01745738

Type: Neutral
Formula: C₁₆H₁₇FN₄O

SMILES:

Fc1cc2c3ncnc(N4CC(OC(C4)C)C)c3[nH]c2cc1

InChI:

InChI=1/C16H17FN4O/c1-9-6-21(7-10(2)22-9)16-15-14(18-8-19-16)12-5-11(17)3-4-13(12)20-15/h3-5,8-10,20H,6-7H2,1-2H3/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9615 kcal/mol

Physical Properties
Molecular Weight: 300.337 g/mol	logS: -3.87267	SlogP: 2.8638	Reactive groups: 0

Topological Properties
Globularity: 0.0870508	Sterimol/B1: 2.09558	Sterimol/B2: 5.01553	Sterimol/B3: 5.46138
Sterimol/B4: 5.55438	Sterimol/L: 14.5747

Surface and Volume Properties
Accessible surface: 515.464	Positive charged surface: 337.178	Negative charged surface: 172.597	Volume: 275.875
Hydrophobic surface: 379.243	Hydrophilic surface: 136.221

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.